phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate

C16H13F3O3 — CID 67067577

IUPACphenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
SMILESCOc1ccc(C(F)(F)F)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C16H13F3O3/c1-10-12(16(17,18)19)8-9-13(21-2)14(10)15(20)22-11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyKXPIZERNYSMHSR-UHFFFAOYSA-N
MW310.27 g/mol
LogP4.24
Rot. Bonds3

About phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate

phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate (PubChem CID 67067577) has the molecular formula C16H13F3O3 and a molecular weight of 310.27 g/mol. Its IUPAC name is phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namephenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
PubChem CID67067577
Molecular FormulaC16H13F3O3
Molecular Weight310.27 g/mol
Exact Mass310.08
IUPAC Namephenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
SMILESCOc1ccc(C(F)(F)F)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C16H13F3O3/c1-10-12(16(17,18)19)8-9-13(21-2)14(10)15(20)22-11-6-4-3-5-7-11/h3-9H,1-2H3
InChIKeyKXPIZERNYSMHSR-UHFFFAOYSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 162581639
phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581877
phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate
CID 157319709
diphenyl 3,6-bis[(4-methoxybenzoyl)oxy]benzene-1,2-dicarboxylate
CID 144750320
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
(3-methoxy-5-methyl-4-phenoxycarbonylphenyl)boronic acid
CID 133061802
phenyl 2-(5-hydroxy-2-methoxyphenyl)-2-methylpropanoate
CID 91467152
tert-butyl 6-(3,4-difluoro-2-methoxyphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
CID 154645445
2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
CID 170757552
4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 116838454
phenyl 6-[tert-butyl(dimethyl)silyl]oxy-3-(dimethylamino)-2-methylbenzoate
CID 140788004
tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
CID 154643784

Frequently Asked Questions

What is the IUPAC name of phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate?
The IUPAC name of phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate (CID 67067577) is phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate.
What is the SMILES notation for phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate?
The canonical SMILES for phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate is COc1ccc(C(F)(F)F)c(C)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate?
The InChIKey is KXPIZERNYSMHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O3/c1-10-12(16(17,18)19)8-9-13(21-2)14(10)15(20)22-11-6-4-3-5-7-11/h3-9H,1-2H3.
What are the key properties of phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate?
phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate has a molecular weight of 310.27 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 67067577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).